4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C24H30FNO4S — CID 72546154

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30FNO4S/c25-21-9-22(30-13-24-10-14-5-15(11-24)7-16(6-14)12-24)19(17-1-2-17)8-20(21)23(27)26-31(28,29)18-3-4-18/h8-9,14-18H,1-7,10-13H2,(H,26,27)
InChIKeyVENWKQHIOIEAII-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.52
Rot. Bonds7

About 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 72546154) has the molecular formula C24H30FNO4S and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID72546154
Molecular FormulaC24H30FNO4S
Molecular Weight447.57 g/mol
Exact Mass447.19
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30FNO4S/c25-21-9-22(30-13-24-10-14-5-15(11-24)7-16(6-14)12-24)19(17-1-2-17)8-20(21)23(27)26-31(28,29)18-3-4-18/h8-9,14-18H,1-7,10-13H2,(H,26,27)
InChIKeyVENWKQHIOIEAII-UHFFFAOYSA-N
XLogP4.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Gdc-0276
CID 91809347
4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)-benzamide
CID 72193615
5-cyclopropyl-4-((4,4-difluoroadamantan-1-yl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702862
4-(cyclohexylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703482
NaV1.7 inhibitor-1
CID 90026208
5-cyclopropyl-4-((4,4-difluorocyclohexyl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702864
5-cyclopropyl-N-(cyclopropylsulfonyl)-4-((4,4-difluoro-1-methylcyclohexyl)-methoxy)-2-fluorobenzamide
CID 86703474
5-cyclopropyl-4-((4,4-difluorocyclohexyl)-methoxy)-2-fluoro-N-((2-methoxyethyl)sulfonyl)benzamide
CID 86703519
5-cyclopropyl-N-(cyclopropylsulfonyl)-4-((4,4-difluorocyclohexyl)-methoxy)-2-fluorobenzamide
CID 86703523
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 90016242
4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 90016420
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016480

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 72546154) is 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is VENWKQHIOIEAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S/c25-21-9-22(30-13-24-10-14-5-15(11-24)7-16(6-14)12-24)19(17-1-2-17)8-20(21)23(27)26-31(28,29)18-3-4-18/h8-9,14-18H,1-7,10-13H2,(H,26,27).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 447.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 72546154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).